2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C28H39N3O — CID 57420915

IUPAC2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1
InChIInChI=1S/C28H39N3O/c1-4-5-6-23-7-9-24(10-8-23)25-11-12-27-20-29(14-13-26(27)19-25)21-28(32)31-17-15-30(16-18-31)22(2)3/h7-12,19,22H,4-6,13-18,20-21H2,1-3H3
InChIKeyLLYPOFZWVSGVJY-UHFFFAOYSA-N
MW433.64 g/mol
LogP4.61
Rot. Bonds7

About 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57420915) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID57420915
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1
InChIInChI=1S/C28H39N3O/c1-4-5-6-23-7-9-24(10-8-23)25-11-12-27-20-29(14-13-26(27)19-25)21-28(32)31-17-15-30(16-18-31)22(2)3/h7-12,19,22H,4-6,13-18,20-21H2,1-3H3
InChIKeyLLYPOFZWVSGVJY-UHFFFAOYSA-N
XLogP4.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420923
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420919
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone
CID 71168152
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 59158831
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421087
2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
CID 15519083

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 57420915) is 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1.
What is the InChIKey of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LLYPOFZWVSGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c1-4-5-6-23-7-9-24(10-8-23)25-11-12-27-20-29(14-13-26(27)19-25)21-28(32)31-17-15-30(16-18-31)22(2)3/h7-12,19,22H,4-6,13-18,20-21H2,1-3H3.
What are the key properties of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 433.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57420915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).